(3R)-3-acetamido-3-(4-bromo-3-fluorophenyl)propanoic acid

C11H11BrFNO3 — CID 81436558

IUPAC(3R)-3-acetamido-3-(4-bromo-3-fluorophenyl)propanoic acid
SMILESCC(=O)N[C@H](CC(=O)O)c1ccc(Br)c(F)c1
InChIInChI=1S/C11H11BrFNO3/c1-6(15)14-10(5-11(16)17)7-2-3-8(12)9(13)4-7/h2-4,10H,5H2,1H3,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKeyMYUIOOSHGKIPAT-SNVBAGLBSA-N
MW304.12 g/mol
LogP2.24
Rot. Bonds4

About (3R)-3-acetamido-3-(4-bromo-3-fluorophenyl)propanoic acid

(3R)-3-acetamido-3-(4-bromo-3-fluorophenyl)propanoic acid (PubChem CID 81436558) has the molecular formula C11H11BrFNO3 and a molecular weight of 304.12 g/mol. Its IUPAC name is (3R)-3-acetamido-3-(4-bromo-3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(3R)-3-acetamido-3-(4-bromo-3-fluorophenyl)propanoic acid
PubChem CID81436558
Molecular FormulaC11H11BrFNO3
Molecular Weight304.12 g/mol
Exact Mass302.99
IUPAC Name(3R)-3-acetamido-3-(4-bromo-3-fluorophenyl)propanoic acid
SMILESCC(=O)N[C@H](CC(=O)O)c1ccc(Br)c(F)c1
InChIInChI=1S/C11H11BrFNO3/c1-6(15)14-10(5-11(16)17)7-2-3-8(12)9(13)4-7/h2-4,10H,5H2,1H3,(H,14,15)(H,16,17)/t10-/m1/s1
InChIKeyMYUIOOSHGKIPAT-SNVBAGLBSA-N
XLogP2.24
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.12
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-acetamido-3-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 104941201
ethyl (3R)-3-(4-bromo-3-fluorophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate
CID 178130021
(3R)-3-acetamido-3-(4-methylphenyl)propanoic acid
CID 25323198
3-(3,4-difluorophenyl)-3-(methylamino)propanoic acid
CID 65236492
3-acetamido-3-(3-chloro-5-fluorophenyl)propanoic acid
CID 114453726
(3S)-3-acetamido-3-(3-chloro-4-methylphenyl)propanoic acid
CID 106817778
3-acetamido-3-(3-methylphenyl)propanoic acid
CID 63650206
3-acetamido-3-(4-phenylphenyl)propanoic acid
CID 63649905
(3R)-3-acetamido-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 78947553
(3S)-3-acetamido-3-(4-chloro-2-fluorophenyl)propanoic acid
CID 104980082
4-amino-3-(4-bromo-3-fluorophenyl)butan-2-one
CID 77228789
(3R)-3-acetamido-3-(3-bromothiophen-2-yl)propanoic acid
CID 115380715

Frequently Asked Questions

What is the IUPAC name of (3R)-3-acetamido-3-(4-bromo-3-fluorophenyl)propanoic acid?
The IUPAC name of (3R)-3-acetamido-3-(4-bromo-3-fluorophenyl)propanoic acid (CID 81436558) is (3R)-3-acetamido-3-(4-bromo-3-fluorophenyl)propanoic acid.
What is the SMILES notation for (3R)-3-acetamido-3-(4-bromo-3-fluorophenyl)propanoic acid?
The canonical SMILES for (3R)-3-acetamido-3-(4-bromo-3-fluorophenyl)propanoic acid is CC(=O)N[C@H](CC(=O)O)c1ccc(Br)c(F)c1.
What is the InChIKey of (3R)-3-acetamido-3-(4-bromo-3-fluorophenyl)propanoic acid?
The InChIKey is MYUIOOSHGKIPAT-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H11BrFNO3/c1-6(15)14-10(5-11(16)17)7-2-3-8(12)9(13)4-7/h2-4,10H,5H2,1H3,(H,14,15)(H,16,17)/t10-/m1/s1.
What are the key properties of (3R)-3-acetamido-3-(4-bromo-3-fluorophenyl)propanoic acid?
(3R)-3-acetamido-3-(4-bromo-3-fluorophenyl)propanoic acid has a molecular weight of 304.12 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-acetamido-3-(4-bromo-3-fluorophenyl)propanoic acid is sourced from PubChem (CID 81436558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).